(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate

C16H17N3O2 — CID 174602970

IUPAC(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate
SMILES[H]/N=C(\N)c1ccccc1OC(=O)CCc1ccccc1N
InChIInChI=1S/C16H17N3O2/c17-13-7-3-1-5-11(13)9-10-15(20)21-14-8-4-2-6-12(14)16(18)19/h1-8H,9-10,17H2,(H3,18,19)
InChIKeyXEVOSPSOJFXLON-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.09
Rot. Bonds5

About (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate

(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate (PubChem CID 174602970) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate.

Molecular Properties

Compound Name(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate
PubChem CID174602970
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate
SMILES[H]/N=C(\N)c1ccccc1OC(=O)CCc1ccccc1N
InChIInChI=1S/C16H17N3O2/c17-13-7-3-1-5-11(13)9-10-15(20)21-14-8-4-2-6-12(14)16(18)19/h1-8H,9-10,17H2,(H3,18,19)
InChIKeyXEVOSPSOJFXLON-UHFFFAOYSA-N
XLogP2.09
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylphenoxy)benzenecarboximidamide
CID 43364301
2-[2-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 63653288
4-(2-carbamimidoylphenyl)butanoic acid
CID 140979428
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
1-phenylethyl 3-(2-aminophenyl)propanoate
CID 107273888
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925
2-(furan-2-ylmethoxy)benzenecarboximidamide
CID 28601541
2-[(2-bromophenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 82253873
(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate
CID 57216460
2-(2-methoxyphenoxy)benzenecarboximidamide
CID 28601438
2-[(2,3-difluorophenyl)methoxy]benzenecarboximidamide
CID 43658905

Frequently Asked Questions

What is the IUPAC name of (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate?
The IUPAC name of (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate (CID 174602970) is (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate.
What is the SMILES notation for (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate?
The canonical SMILES for (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate is [H]/N=C(\N)c1ccccc1OC(=O)CCc1ccccc1N.
What is the InChIKey of (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate?
The InChIKey is XEVOSPSOJFXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-13-7-3-1-5-11(13)9-10-15(20)21-14-8-4-2-6-12(14)16(18)19/h1-8H,9-10,17H2,(H3,18,19).
What are the key properties of (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate?
(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate has a molecular weight of 283.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate is sourced from PubChem (CID 174602970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).